GENERAL INFO

Title: /8H2O/8h2O-BF3/water CONF46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495926
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H16BF3O8
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -936.558097142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7218 8.2176 5.1607 10.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4182 -76.6408 -78.6778 2.6173 -6.9928 0.9356

JOB |

Energies

Energy Value Units
SCF Done: -936.558097142 Eh
Zero-point correction 0.209639 Eh
Thermal correction to Energy 0.233321 Eh
Thermal correction to Enthalpy 0.234265 Eh
Thermal correction to Gibbs Free Energy 0.156097 Eh
Sum of electronic and zero-point Energies -936.348458 Eh
Sum of electronic and thermal Energies -936.324777 Eh
Sum of electronic and thermal Enthalpies -936.323832 Eh
Sum of electronic and thermal Free Energies -936.402000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7218 8.2176 5.1607 10.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4182 -76.6408 -78.6778 2.6173 -6.9928 0.9356

JOB |

Energies

Energy Value Units
SCF Done: -936.558097142 Eh

Energy Value Units
HF -936.5580971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7218 8.2176 5.1607 10.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4182 -76.6408 -78.6778 2.6173 -6.9928 0.9356

JOB |

Energies

Energy Value Units
SCF Done: -936.558097142 Eh

Energy Value Units
HF -936.5580971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7218 8.2176 5.1607 10.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4182 -76.6408 -78.6778 2.6173 -6.9928 0.9356

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -936.602058804 Eh

Energy Value Units
HF -936.6020588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5541 8.1385 5.0968 9.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3054 -76.0489 -77.9328 2.3889 -6.6145 0.8251

Report data Creative Commons License
This HTML file Creative Commons License